FMO DATABASE

FMODB ID: Q86KY

Calculation Name: 6WTC-CD-Xray160

Preferred Name:

Target Type:

Ligand Name: acetic acid

ligand 3-letter code: ACY

PDB ID: 6WTC

Chain ID: CD

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-09-23

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2078748.012269
FMO2-HF: Nuclear repulsion	2001543.951338
FMO2-HF: Total energy	-77204.060932
FMO2-MP2: Total energy	-77421.348388

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(C:0:ALA )

Summations of interaction energy for fragment #1(C:0:ALA )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
16.205	21.044	0.526	-2.039	-3.328	-0.012

Interaction energy analysis for fragmet #1(C:0:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.883 / q_NPA : 0.931

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	2	LYS	1	1.064	1.041	2.894	46.600	49.490	0.076	-1.310	-1.657	-0.006
4	C	3	MET	0	-0.031	-0.014	2.651	5.622	7.241	0.451	-0.633	-1.437	-0.006
5	C	4	SER	0	-0.008	0.009	4.397	9.057	9.249	-0.001	-0.047	-0.145	0.000
6	C	5	ASP	-1	-0.864	-0.923	6.662	-30.669	-30.669	0.000	0.000	0.000	0.000
7	C	6	VAL	0	-0.002	0.000	6.680	4.272	4.272	0.000	0.000	0.000	0.000
8	C	7	LYS	1	0.895	0.955	7.216	37.044	37.044	0.000	0.000	0.000	0.000
9	C	8	CYS	0	-0.012	-0.001	10.405	3.605	3.605	0.000	0.000	0.000	0.000
10	C	9	THR	0	0.012	-0.013	11.858	2.418	2.418	0.000	0.000	0.000	0.000
11	C	10	SER	0	-0.014	0.004	13.073	1.957	1.957	0.000	0.000	0.000	0.000
12	C	11	VAL	0	0.056	0.032	14.666	1.470	1.470	0.000	0.000	0.000	0.000
13	C	12	VAL	0	0.003	0.004	16.577	1.492	1.492	0.000	0.000	0.000	0.000
14	C	13	LEU	0	0.000	0.009	17.393	1.061	1.061	0.000	0.000	0.000	0.000
15	C	14	LEU	0	0.006	0.008	19.075	0.896	0.896	0.000	0.000	0.000	0.000
16	C	15	SER	0	0.020	0.004	20.912	1.089	1.089	0.000	0.000	0.000	0.000
17	C	16	VAL	0	0.008	-0.010	22.184	0.789	0.789	0.000	0.000	0.000	0.000
18	C	17	LEU	0	0.035	0.014	22.402	0.756	0.756	0.000	0.000	0.000	0.000
19	C	18	GLN	0	-0.020	0.005	25.122	0.143	0.143	0.000	0.000	0.000	0.000
20	C	19	GLN	0	-0.089	-0.037	26.875	0.889	0.889	0.000	0.000	0.000	0.000
21	C	20	LEU	0	-0.062	-0.019	26.690	0.508	0.508	0.000	0.000	0.000	0.000
22	C	21	ARG	1	0.905	0.956	29.954	9.547	9.547	0.000	0.000	0.000	0.000
23	C	22	VAL	0	0.078	0.033	27.356	0.307	0.307	0.000	0.000	0.000	0.000
24	C	23	GLU	-1	-0.891	-0.949	29.182	-10.795	-10.795	0.000	0.000	0.000	0.000
25	C	24	SER	0	-0.086	-0.031	30.385	0.265	0.265	0.000	0.000	0.000	0.000
26	C	25	SER	0	0.005	0.013	31.718	0.338	0.338	0.000	0.000	0.000	0.000
27	C	26	SER	0	0.069	0.019	31.330	-0.365	-0.365	0.000	0.000	0.000	0.000
28	C	27	LYS	1	0.955	0.968	30.773	8.585	8.585	0.000	0.000	0.000	0.000
29	C	28	LEU	0	0.033	0.023	27.426	-0.308	-0.308	0.000	0.000	0.000	0.000
30	C	29	TRP	0	0.074	0.030	24.779	-0.547	-0.547	0.000	0.000	0.000	0.000
31	C	30	ALA	0	0.011	0.007	25.868	-0.488	-0.488	0.000	0.000	0.000	0.000
32	C	31	GLN	0	0.007	0.000	24.993	-0.627	-0.627	0.000	0.000	0.000	0.000
33	C	32	CYS	0	0.010	0.011	22.357	-0.693	-0.693	0.000	0.000	0.000	0.000
34	C	33	VAL	0	0.016	0.011	21.059	-0.848	-0.848	0.000	0.000	0.000	0.000
35	C	34	GLN	0	-0.033	-0.003	20.390	-1.088	-1.088	0.000	0.000	0.000	0.000
36	C	35	LEU	0	0.000	0.006	18.493	-0.699	-0.699	0.000	0.000	0.000	0.000
37	C	36	HIS	0	0.005	-0.006	16.748	-1.642	-1.642	0.000	0.000	0.000	0.000
38	C	37	ASN	0	-0.006	0.005	15.679	-1.491	-1.491	0.000	0.000	0.000	0.000
39	C	38	ASP	-1	-0.822	-0.915	15.445	-17.770	-17.770	0.000	0.000	0.000	0.000
40	C	39	ILE	0	-0.051	-0.022	11.122	-1.849	-1.849	0.000	0.000	0.000	0.000
41	C	40	LEU	0	-0.038	-0.029	10.885	-3.115	-3.115	0.000	0.000	0.000	0.000
42	C	41	LEU	0	-0.064	-0.030	11.083	-1.637	-1.637	0.000	0.000	0.000	0.000
43	C	42	ALA	0	0.023	0.038	9.424	-0.017	-0.017	0.000	0.000	0.000	0.000
44	C	43	LYS	1	0.911	0.959	8.635	21.264	21.264	0.000	0.000	0.000	0.000
45	C	44	ASP	-1	-0.862	-0.948	6.697	-34.332	-34.332	0.000	0.000	0.000	0.000
46	C	45	THR	0	-0.015	-0.043	3.834	-1.983	-1.845	0.000	-0.049	-0.089	0.000
47	C	46	THR	0	0.003	0.008	6.581	1.307	1.307	0.000	0.000	0.000	0.000
48	C	47	GLU	-1	-0.850	-0.904	10.072	-19.876	-19.876	0.000	0.000	0.000	0.000
49	C	48	ALA	0	-0.025	-0.022	8.482	1.495	1.495	0.000	0.000	0.000	0.000
50	C	49	PHE	0	-0.022	-0.042	7.057	0.199	0.199	0.000	0.000	0.000	0.000
51	C	50	GLU	-1	-0.883	-0.927	11.605	-18.070	-18.070	0.000	0.000	0.000	0.000
52	C	51	LYS	1	0.932	0.964	14.175	18.839	18.839	0.000	0.000	0.000	0.000
53	C	52	MET	0	-0.042	-0.020	12.123	1.511	1.511	0.000	0.000	0.000	0.000
54	C	53	VAL	0	0.023	0.018	15.109	1.096	1.096	0.000	0.000	0.000	0.000
55	C	54	SER	0	-0.011	0.005	17.574	0.785	0.785	0.000	0.000	0.000	0.000
56	C	55	LEU	0	0.001	0.005	17.191	0.801	0.801	0.000	0.000	0.000	0.000
57	C	56	LEU	0	-0.002	-0.013	17.792	0.656	0.656	0.000	0.000	0.000	0.000
58	C	57	SER	0	-0.008	-0.007	19.947	0.909	0.909	0.000	0.000	0.000	0.000
59	C	58	VAL	0	0.030	0.005	22.858	0.685	0.685	0.000	0.000	0.000	0.000
60	C	59	LEU	0	-0.012	-0.010	22.278	0.497	0.497	0.000	0.000	0.000	0.000
61	C	60	LEU	0	-0.047	-0.025	21.909	0.417	0.417	0.000	0.000	0.000	0.000
62	C	61	SER	0	-0.019	0.012	25.650	0.463	0.463	0.000	0.000	0.000	0.000
63	C	62	MET	0	-0.085	-0.036	28.329	0.333	0.333	0.000	0.000	0.000	0.000
64	C	63	GLN	0	0.059	0.023	30.310	0.106	0.106	0.000	0.000	0.000	0.000
65	C	64	GLY	0	-0.005	0.000	33.036	0.177	0.177	0.000	0.000	0.000	0.000
66	C	65	ALA	0	-0.044	-0.004	30.065	0.099	0.099	0.000	0.000	0.000	0.000
67	C	66	VAL	0	-0.035	-0.031	26.596	-0.062	-0.062	0.000	0.000	0.000	0.000
68	C	67	ASP	-1	-0.868	-0.944	29.833	-9.580	-9.580	0.000	0.000	0.000	0.000
69	C	68	ILE	0	0.032	0.016	25.201	-0.274	-0.274	0.000	0.000	0.000	0.000
70	C	69	ASN	0	0.080	0.009	26.563	-0.635	-0.635	0.000	0.000	0.000	0.000
71	C	70	LYS	1	0.860	0.953	28.443	9.304	9.304	0.000	0.000	0.000	0.000
72	C	71	LEU	0	-0.052	-0.014	24.655	-0.150	-0.150	0.000	0.000	0.000	0.000
73	C	72	CYS	-1	-0.943	-0.943	23.326	-13.736	-13.736	0.000	0.000	0.000	0.000
74	D	78	ASP	0	0.025	0.000	37.116	-0.147	-0.147	0.000	0.000	0.000	0.000
75	D	79	LYS	1	1.055	1.011	33.233	9.393	9.393	0.000	0.000	0.000	0.000
76	D	80	ARG	1	1.009	1.010	32.476	9.472	9.472	0.000	0.000	0.000	0.000
77	D	81	ALA	0	0.055	0.039	32.044	-0.333	-0.333	0.000	0.000	0.000	0.000
78	D	82	LYS	1	0.975	0.987	31.920	8.680	8.680	0.000	0.000	0.000	0.000
79	D	83	VAL	0	0.028	0.018	28.114	-0.277	-0.277	0.000	0.000	0.000	0.000
80	D	84	THR	0	0.017	0.010	27.590	-0.431	-0.431	0.000	0.000	0.000	0.000
81	D	85	SER	0	-0.004	0.008	27.047	-0.497	-0.497	0.000	0.000	0.000	0.000
82	D	86	ALA	0	0.020	0.013	26.177	-0.329	-0.329	0.000	0.000	0.000	0.000
83	D	87	MET	0	-0.009	0.008	22.522	-0.622	-0.622	0.000	0.000	0.000	0.000
84	D	88	GLN	0	0.005	-0.011	22.144	-0.624	-0.624	0.000	0.000	0.000	0.000
85	D	89	THR	0	0.046	0.026	22.584	-0.332	-0.332	0.000	0.000	0.000	0.000
86	D	90	MET	0	-0.041	-0.009	18.621	-0.870	-0.870	0.000	0.000	0.000	0.000
87	D	91	LEU	0	0.019	0.009	17.285	-1.057	-1.057	0.000	0.000	0.000	0.000
88	D	92	PHE	0	0.064	0.014	17.483	-1.102	-1.102	0.000	0.000	0.000	0.000
89	D	93	THR	0	-0.038	-0.007	17.440	-0.334	-0.334	0.000	0.000	0.000	0.000
90	D	94	MET	0	-0.070	-0.037	12.300	-0.756	-0.756	0.000	0.000	0.000	0.000
91	D	95	LEU	0	0.011	0.002	13.409	-1.774	-1.774	0.000	0.000	0.000	0.000
92	D	96	ARG	1	0.960	0.986	14.336	14.759	14.759	0.000	0.000	0.000	0.000
93	D	97	LYS	1	0.911	0.957	11.534	22.935	22.935	0.000	0.000	0.000	0.000
94	D	98	LEU	0	-0.100	-0.045	8.623	-2.299	-2.299	0.000	0.000	0.000	0.000
95	D	99	ASP	-1	-0.899	-0.933	10.237	-23.074	-23.074	0.000	0.000	0.000	0.000
96	D	100	ASN	0	-0.021	-0.009	10.782	0.659	0.659	0.000	0.000	0.000	0.000
97	D	101	ASP	-1	-0.825	-0.911	12.569	-18.313	-18.313	0.000	0.000	0.000	0.000
98	D	102	ALA	0	-0.024	-0.012	15.049	1.238	1.238	0.000	0.000	0.000	0.000
99	D	103	LEU	0	-0.034	-0.035	12.891	0.937	0.937	0.000	0.000	0.000	0.000
100	D	104	ASN	0	0.045	0.019	16.263	0.743	0.743	0.000	0.000	0.000	0.000
101	D	105	ASN	0	-0.040	0.000	18.196	1.133	1.133	0.000	0.000	0.000	0.000
102	D	106	ILE	0	0.022	0.002	19.109	0.678	0.678	0.000	0.000	0.000	0.000
103	D	107	ILE	0	-0.016	-0.005	18.031	0.532	0.532	0.000	0.000	0.000	0.000
104	D	108	ASN	0	-0.041	-0.046	21.558	0.635	0.635	0.000	0.000	0.000	0.000
105	D	109	ASN	0	0.022	0.017	23.939	0.841	0.841	0.000	0.000	0.000	0.000
106	D	110	ALA	0	0.006	0.011	25.157	0.508	0.508	0.000	0.000	0.000	0.000
107	D	111	ARG	1	0.815	0.922	23.551	12.987	12.987	0.000	0.000	0.000	0.000
108	D	112	ASP	-1	-0.890	-0.936	27.919	-10.629	-10.629	0.000	0.000	0.000	0.000
109	D	113	GLY	0	-0.030	-0.007	30.036	0.393	0.393	0.000	0.000	0.000	0.000
110	D	114	CYS	0	-0.063	-0.013	28.929	0.196	0.196	0.000	0.000	0.000	0.000
111	D	115	VAL	0	0.021	0.025	27.804	-0.562	-0.562	0.000	0.000	0.000	0.000
112	D	116	PRO	0	-0.042	-0.015	25.288	0.281	0.281	0.000	0.000	0.000	0.000
113	D	117	LEU	0	0.019	-0.006	28.459	0.111	0.111	0.000	0.000	0.000	0.000
114	D	118	ASN	0	-0.050	-0.025	28.757	0.369	0.369	0.000	0.000	0.000	0.000
115	D	119	ILE	0	-0.023	-0.013	23.494	-0.261	-0.261	0.000	0.000	0.000	0.000
116	D	120	ILE	0	0.037	0.032	21.933	0.325	0.325	0.000	0.000	0.000	0.000
117	D	121	PRO	0	-0.026	0.009	22.617	-0.687	-0.687	0.000	0.000	0.000	0.000
118	D	122	LEU	0	0.003	-0.029	18.036	-0.219	-0.219	0.000	0.000	0.000	0.000
119	D	123	THR	0	-0.021	0.002	21.865	-0.195	-0.195	0.000	0.000	0.000	0.000
120	D	124	THR	0	0.056	0.012	24.572	0.135	0.135	0.000	0.000	0.000	0.000
121	D	125	ALA	0	0.000	0.006	27.139	0.220	0.220	0.000	0.000	0.000	0.000
122	D	126	ALA	0	-0.044	-0.004	27.030	0.331	0.331	0.000	0.000	0.000	0.000
123	D	127	LYS	1	0.974	0.968	29.148	9.050	9.050	0.000	0.000	0.000	0.000
124	D	128	LEU	0	-0.017	-0.005	26.348	-0.375	-0.375	0.000	0.000	0.000	0.000
125	D	129	MET	0	-0.022	0.005	29.910	0.308	0.308	0.000	0.000	0.000	0.000
126	D	130	VAL	0	0.022	0.001	28.469	-0.359	-0.359	0.000	0.000	0.000	0.000
127	D	131	VAL	0	-0.010	0.009	31.320	0.333	0.333	0.000	0.000	0.000	0.000
128	D	132	ILE	0	0.014	-0.004	31.799	-0.335	-0.335	0.000	0.000	0.000	0.000
129	D	133	PRO	0	-0.001	-0.002	32.989	0.333	0.333	0.000	0.000	0.000	0.000
130	D	134	ASP	-1	-0.785	-0.901	35.445	-8.787	-8.787	0.000	0.000	0.000	0.000
131	D	135	TYR	0	0.063	0.010	36.367	-0.187	-0.187	0.000	0.000	0.000	0.000
132	D	136	ASN	0	-0.070	-0.041	34.939	-0.024	-0.024	0.000	0.000	0.000	0.000
133	D	137	THR	0	0.019	0.008	30.704	-0.327	-0.327	0.000	0.000	0.000	0.000
134	D	138	TYR	0	0.049	0.020	32.180	-0.226	-0.226	0.000	0.000	0.000	0.000
135	D	139	LYS	1	0.931	0.963	33.793	8.511	8.511	0.000	0.000	0.000	0.000
136	D	140	ASN	0	-0.040	-0.010	29.577	0.034	0.034	0.000	0.000	0.000	0.000
137	D	141	THR	0	-0.069	-0.032	28.136	-0.378	-0.378	0.000	0.000	0.000	0.000
138	D	142	CYS	0	-0.041	-0.002	30.058	-0.184	-0.184	0.000	0.000	0.000	0.000
139	D	143	ASP	-1	-0.912	-0.940	32.737	-9.079	-9.079	0.000	0.000	0.000	0.000
140	D	144	GLY	0	0.013	0.012	34.345	-0.063	-0.063	0.000	0.000	0.000	0.000
141	D	145	THR	0	-0.009	-0.016	36.128	-0.056	-0.056	0.000	0.000	0.000	0.000
142	D	146	THR	0	-0.024	-0.001	30.709	-0.245	-0.245	0.000	0.000	0.000	0.000
143	D	147	PHE	0	0.040	0.001	28.382	0.026	0.026	0.000	0.000	0.000	0.000
144	D	148	THR	0	-0.001	-0.010	24.863	-0.441	-0.441	0.000	0.000	0.000	0.000
145	D	149	TYR	0	0.020	0.011	24.462	0.050	0.050	0.000	0.000	0.000	0.000
146	D	150	ALA	0	0.001	0.005	20.242	-0.210	-0.210	0.000	0.000	0.000	0.000
147	D	151	SER	0	-0.035	-0.036	17.103	-0.384	-0.384	0.000	0.000	0.000	0.000
148	D	152	ALA	0	-0.004	0.015	20.015	-0.370	-0.370	0.000	0.000	0.000	0.000
149	D	153	LEU	0	0.034	0.016	22.513	0.413	0.413	0.000	0.000	0.000	0.000
150	D	154	TRP	0	-0.026	-0.034	23.543	0.011	0.011	0.000	0.000	0.000	0.000
151	D	155	GLU	-1	-0.919	-0.967	28.843	-9.595	-9.595	0.000	0.000	0.000	0.000
152	D	156	ILE	0	-0.019	-0.023	32.499	0.067	0.067	0.000	0.000	0.000	0.000
153	D	157	GLN	0	-0.113	-0.057	34.797	0.391	0.391	0.000	0.000	0.000	0.000
154	D	158	GLN	0	-0.038	-0.034	37.436	0.240	0.240	0.000	0.000	0.000	0.000
155	D	159	VAL	0	0.031	0.017	37.385	-0.301	-0.301	0.000	0.000	0.000	0.000
156	D	160	VAL	0	-0.036	-0.004	39.620	0.228	0.228	0.000	0.000	0.000	0.000
157	D	161	ASP	-1	-0.801	-0.909	40.601	-7.235	-7.235	0.000	0.000	0.000	0.000
158	D	162	ALA	0	-0.015	-0.005	42.445	-0.032	-0.032	0.000	0.000	0.000	0.000
159	D	163	ASP	-1	-0.987	-0.996	43.383	-6.488	-6.488	0.000	0.000	0.000	0.000
160	D	164	SER	0	-0.082	-0.036	43.813	0.055	0.055	0.000	0.000	0.000	0.000
161	D	165	LYS	1	0.903	0.954	44.867	6.455	6.455	0.000	0.000	0.000	0.000
162	D	166	ILE	0	-0.031	-0.015	43.180	-0.133	-0.133	0.000	0.000	0.000	0.000
163	D	167	VAL	0	0.019	0.019	42.668	0.141	0.141	0.000	0.000	0.000	0.000
164	D	168	GLN	0	-0.037	-0.011	43.138	-0.308	-0.308	0.000	0.000	0.000	0.000
165	D	169	LEU	0	0.030	-0.008	39.053	-0.021	-0.021	0.000	0.000	0.000	0.000
166	D	170	SER	0	-0.059	-0.025	42.385	-0.056	-0.056	0.000	0.000	0.000	0.000
167	D	171	GLU	-1	-0.865	-0.931	45.262	-6.720	-6.720	0.000	0.000	0.000	0.000
168	D	172	ILE	0	0.003	0.022	39.456	0.030	0.030	0.000	0.000	0.000	0.000
169	D	173	SER	0	0.016	0.007	41.729	-0.137	-0.137	0.000	0.000	0.000	0.000
170	D	174	MET	0	-0.006	0.005	42.371	-0.061	-0.061	0.000	0.000	0.000	0.000
171	D	175	ASP	-1	-0.972	-0.988	43.817	-6.376	-6.376	0.000	0.000	0.000	0.000
172	D	176	ASN	0	0.043	0.021	46.564	0.248	0.248	0.000	0.000	0.000	0.000
173	D	177	SER	0	-0.001	-0.024	42.586	-0.058	-0.058	0.000	0.000	0.000	0.000
174	D	178	PRO	0	-0.027	-0.015	44.647	-0.056	-0.056	0.000	0.000	0.000	0.000
175	D	179	ASN	0	-0.056	-0.024	46.738	0.127	0.127	0.000	0.000	0.000	0.000
176	D	180	LEU	0	-0.037	-0.006	43.114	0.055	0.055	0.000	0.000	0.000	0.000
177	D	181	ALA	0	0.009	0.010	45.414	-0.012	-0.012	0.000	0.000	0.000	0.000
178	D	182	TRP	0	-0.013	0.008	37.741	-0.248	-0.248	0.000	0.000	0.000	0.000
179	D	183	PRO	0	-0.026	-0.027	37.456	0.114	0.114	0.000	0.000	0.000	0.000
180	D	184	LEU	0	0.012	0.015	37.881	0.130	0.130	0.000	0.000	0.000	0.000
181	D	185	ILE	0	0.004	0.003	35.574	-0.308	-0.308	0.000	0.000	0.000	0.000
182	D	186	VAL	0	0.016	0.026	32.557	0.250	0.250	0.000	0.000	0.000	0.000
183	D	187	THR	0	-0.009	-0.014	33.750	-0.271	-0.271	0.000	0.000	0.000	0.000
184	D	188	ALA	0	0.003	0.000	30.896	0.163	0.163	0.000	0.000	0.000	0.000
185	D	189	LEU	0	-0.035	-0.015	30.831	-0.103	-0.103	0.000	0.000	0.000	0.000
186	D	190	ARG	1	0.850	0.947	20.414	14.242	14.242	0.000	0.000	0.000	0.000
187	D	191	ALA	0	0.079	0.049	27.114	0.298	0.298	0.000	0.000	0.000	0.000
188	D	192	ASN	0	-0.067	-0.057	25.660	-0.124	-0.124	0.000	0.000	0.000	0.000
189	D	193	SER	-1	-0.946	-0.959	21.475	-14.430	-14.430	0.000	0.000	0.000	0.000
190	C	401	HOH	0	-0.043	-0.037	22.123	-0.105	-0.105	0.000	0.000	0.000	0.000
191	C	402	HOH	0	-0.043	-0.040	20.314	0.318	0.318	0.000	0.000	0.000	0.000
192	C	403	HOH	0	-0.036	-0.029	19.989	0.007	0.007	0.000	0.000	0.000	0.000
193	C	406	HOH	0	-0.007	-0.013	21.078	0.057	0.057	0.000	0.000	0.000	0.000
194	C	407	HOH	0	0.006	-0.010	23.009	-0.125	-0.125	0.000	0.000	0.000	0.000
195	C	408	HOH	0	0.001	-0.010	26.784	-0.091	-0.091	0.000	0.000	0.000	0.000
196	C	409	HOH	0	-0.010	-0.012	30.140	-0.065	-0.065	0.000	0.000	0.000	0.000
197	C	410	HOH	0	-0.004	-0.002	23.186	0.193	0.193	0.000	0.000	0.000	0.000
198	C	411	HOH	0	0.004	0.001	30.594	-0.112	-0.112	0.000	0.000	0.000	0.000
199	C	415	HOH	0	-0.008	-0.009	22.396	0.267	0.267	0.000	0.000	0.000	0.000
200	C	416	HOH	0	-0.017	-0.012	25.860	0.189	0.189	0.000	0.000	0.000	0.000
201	D	201	HOH	0	0.027	0.005	44.011	-0.038	-0.038	0.000	0.000	0.000	0.000
202	D	202	HOH	0	-0.024	-0.027	41.747	-0.035	-0.035	0.000	0.000	0.000	0.000
203	D	203	HOH	0	0.029	0.020	22.278	0.095	0.095	0.000	0.000	0.000	0.000
204	D	204	HOH	0	0.018	0.022	18.980	0.183	0.183	0.000	0.000	0.000	0.000
205	D	205	HOH	0	-0.012	-0.037	25.438	-0.159	-0.159	0.000	0.000	0.000	0.000
206	D	206	HOH	0	-0.022	-0.018	14.203	-0.423	-0.423	0.000	0.000	0.000	0.000
207	D	207	HOH	0	-0.027	-0.027	26.831	0.168	0.168	0.000	0.000	0.000	0.000
208	D	208	HOH	0	0.019	0.015	44.350	-0.064	-0.064	0.000	0.000	0.000	0.000
209	D	209	HOH	0	0.000	0.005	30.222	-0.123	-0.123	0.000	0.000	0.000	0.000
210	D	210	HOH	0	0.020	0.018	22.103	-0.177	-0.177	0.000	0.000	0.000	0.000
211	D	211	HOH	0	0.013	-0.007	25.619	-0.134	-0.134	0.000	0.000	0.000	0.000
212	D	212	HOH	0	-0.031	-0.024	30.000	0.150	0.150	0.000	0.000	0.000	0.000
213	D	214	HOH	0	-0.006	-0.011	38.145	-0.064	-0.064	0.000	0.000	0.000	0.000
214	D	216	HOH	0	0.033	0.025	48.771	-0.001	-0.001	0.000	0.000	0.000	0.000
215	D	217	HOH	0	-0.019	-0.016	31.734	0.051	0.051	0.000	0.000	0.000	0.000
216	D	218	HOH	0	-0.007	-0.002	44.806	-0.023	-0.023	0.000	0.000	0.000	0.000
217	D	220	HOH	0	-0.025	-0.013	24.042	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:0:ALA )